MolCalcThe Molecule Calculator

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

Thermodynamics at 298.15 K and standard pressure

Enthalpy
Property	Value	Unit
Translational	6.20	kJ mol^-1
Rotational	3.72	kJ mol^-1
Vibrational	165.74	kJ mol^-1
Total (Trans. + Rot. + Vib.)	175.66	kJ mol^-1

Heat Capacity at Constant Pressure
Property	Value	Unit
Translational	20.79	J mol^-1 K^-1
Rotational	12.47	J mol^-1 K^-1
Vibrational	27.16	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	60.42	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	159.82	J mol^-1 K^-1
Rotational	96.46	J mol^-1 K^-1
Vibrational	13.91	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	270.19	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	436.79	kJ mol^-1

Molecular Orbitals

1 -419.06 eV View
2 -419.04 eV View
3 -419.04 eV View
4 -419.02 eV View
5 -37.10 eV View
6 -29.43 eV View
7 -29.31 eV View
8 -23.20 eV View
9 -19.00 eV View
10 -17.89 eV View
11 -15.35 eV View
12 -13.90 eV View
13 -11.53 eV View
14 -11.41 eV View
15 -11.23 eV View
16 -6.83 eV View
17 12.16 eV View
18 12.72 eV View
19 15.66 eV View
20 16.67 eV View
21 16.77 eV View
22 17.21 eV View
23 20.83 eV View
24 21.52 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 202.38 cm^-1 View
2 819.55 cm^-1 View
3 844.43 cm^-1 View
4 877.37 cm^-1 View
5 887.45 cm^-1 View
6 951.49 cm^-1 View
7 972.66 cm^-1 View
8 1040.70 cm^-1 View
9 1115.83 cm^-1 View
10 1171.03 cm^-1 View
11 1186.60 cm^-1 View
12 1236.64 cm^-1 View
13 1248.70 cm^-1 View
14 1262.23 cm^-1 View
15 3351.78 cm^-1 View
16 3358.73 cm^-1 View
17 3364.12 cm^-1 View
18 3365.74 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-13.78	kJ mol^-1
Polar Solvation Energy	-23.18	kJ mol^-1
Nonpolar Solvation Energy	9.41	kJ mol^-1

Surface Area	74.50	Å²
Charge of Molecule	0
Dipole	0.00	Debye